Objective
The project is devoted to theoretical studies of kinetics and mechanisms of proton and hydrogen atom transfer reaction in complicated real chemical objects. Together with chemical implementations the work will necessarily include a development of new theoretical approaches for treating kinetics of chemical reactions in condensed phase. It is a continuation of the research project 95-IN-RU-182 "Modelling of chemical processes and kinetics in polar solvents: the case of proton transfer reaction", proposed by the same team of researches and devoted generally to the same problem. The previous studies during 1996-1997 resulted in solution of several methodical problems and have revealed three real chemical systems most interesting and promising for comprehensive joint future investigations. These systems form a background for the research work within the new project. They represent proton and H-atom transfer reaction in liquid phase (aprotic polar solvents), in zeolite systems and in a molecular crystal. Kinetics and mechanisms of these reactions were accurately measured in a large temperature and pressure range providing a challenging material for testing modern theoretical approaches.
The strategy of investigations will include, as separate steps:
(1) high-level quantum chemical calculations of the respective reacting systems in gas phase in order to compute their potential energy surface and identify important dynamical variables;
(2) calculations of free energy surfaces for the same systems including effects of environment in terms of both molecular (molecular dynamics) and continuum medium approaches;
(3) theoretical description of reaction rates and their temperature and pressure dependence in terms of approaches existing in the literature and the novel methods elaborated within the present project. The project is planned for three years (1999-2001).
Fields of science (EuroSciVoc)
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Programme(s)
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Topic(s)
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Funding Scheme
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Coordinator
54506 Vandoeuvre-les-Nancy
France
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.